MMsINC Database Search


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MMsINC code: MMs03700199

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1NCC(=O)NCc1ccccc1)C(C)(C)C

InChI:

InChI=1/C20H26N2O2/c1-20(2,3)16-10-11-18(24-4)17(12-16)21-14-19(23)22-13-15-8-6-5-7-9-15/h5-12,21H,13-14H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.841 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -5.19177	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0493699	Sterimol/B1: 2.98479	Sterimol/B2: 3.62395	Sterimol/B3: 3.62437
Sterimol/B4: 9.14152	Sterimol/L: 17.0481

Surface and Volume Properties
Accessible surface: 637.938	Positive charged surface: 441.695	Negative charged surface: 196.243	Volume: 342.375
Hydrophobic surface: 510.661	Hydrophilic surface: 127.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.